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Geometry for CH2CHCHO (Acrolein) 1A' CS trans

1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1312 -0.7656 0.0000   -0.5120 -0.5841 0.0000
C2 0.0000 0.7392 0.0000   0.5741 0.4656 0.0000
C3 1.1938 1.3380 0.0000   0.2873 1.7700 0.0000
O4 -1.2165 -1.3847 0.0000   -0.3093 -1.8171 0.0000
H5 0.8621 -1.2893 0.0000   -1.5444 -0.1426 0.0000
H6 -0.9316 1.3176 0.0000   1.6102 0.1063 0.0000
H7 1.3060 2.4268 0.0000   1.0623 2.5430 0.0000
H8 2.1203 0.7532 0.0000   -0.7505 2.1212 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.5105 2.4861 1.2495 1.1229 2.2317 3.5010 2.7158
C2 1.5105 1.3356 2.4476 2.2041 1.0966 2.1340 2.1203
C3 2.4861 1.3356 3.6364 2.6482 2.1256 1.0945 1.0957
O4 1.2495 2.4476 3.6364 2.0808 2.7173 4.5707 3.9630
H5 1.1229 2.2041 2.6482 2.0808 3.1644 3.7426 2.3989
H6 2.2317 1.0966 2.1256 2.7173 3.1644 2.4975 3.1037
H7 3.5010 2.1340 1.0945 4.5707 3.7426 2.4975 1.8612
H8 2.7158 2.1203 1.0957 3.9630 2.3989 3.1037 1.8612
Maximum atom distance is 4.5707Å between atoms O4 and H7.
picture of Acrolein
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 121.624 C2 C1 O4 124.686
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.853 C2 C1 H5 112.820
C2 C3 H7 122.526 C2 C3 H8 121.095
C3 C2 H6 121.523 O4 C1 H5 122.494
H7 C3 H8 116.379

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.